3-fluoro-5-nitrophenol

• ChemBase ID: 241089
• Molecular Formular: C6H4FNO3
• Molecular Mass: 157.0992632
• Monoisotopic Mass: 157.01752121
• SMILES: [N+](=O)(c1cc(cc(c1)O)F)[O-]
• Canonical SMILES: Oc1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4FNO3/c7-4-1-5(8(10)11)3-6(9)2-4/h1-3,9H
• InChIKey: YOMAXLMXNGCFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrophenol
• IUPAC Traditional name: 3-fluoro-5-nitrophenol
• Synonyms: 3-fluoro-5-nitrophenol

Database IDs

• MDL Number: MFCD09832852
• PubChem SID: 164296999
• PubChem CID: 269073

CALCULATED PROPERTIES

• Acid pKa: 7.31153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7457677
• LogD (pH = 7.4): 1.4090198
• Log P: 1.7523667
• Molar Refractivity: 35.58 cm^3
• Polarizability: 12.688339 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%